2-(4-chloro-1H-pyrazol-1-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 613072
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-24-16-5-2-6-17(8-16)25-13-14-4-3-7-21(10-14)18(23)12-22-11-15(19)9-20-22/h2,5-6,8-9,11,14H,3-4,7,10,12-13H2,1H3
• InChIKey: UGYFOUGXMUURIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-3-[(3-methoxyphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1202285
• LogD (pH = 7.4): 2.1202407
• Log P: 2.1202407
• Molar Refractivity: 106.633 cm^3
• Polarizability: 37.07458 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.49
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6